Question about possible EF-RPMD implementation in future i-PI releases

[Cris Z.]

Dear i-PI developers,

I recently read the Physical Review Letters paper, PRL 134, 226201 (2025), and I am very interested in the EF-RPMD method introduced in the work.

I would like to ask whether there are any plans to include EF-RPMD in a future version of i-Pi.

Thank you very much for your time and for developing these valuable simulation tools.

Best regards,

Cris

[Michele Ceriotti]

Mariana or George can chime in, but I believe this is all already implemented.

Michele

[Mariana Rossi]

Hi Cris, 

We are working on the i-PI implementation, it is currently on a branch (don't try to use it, but here https://github.com/sabia-group/i-pi/tree/connor/friction-start). In the paper, we did most of it in George's in-house code because the problem was simple.

We are at the point that we are debugging the new integrator in i-PI and interfacing to ML models of friction tensors. I believe we need a couple of months more.

[Cris Z.]

Dear Michele and Mariana,

Thank you for the clarification and for sharing the development branch.
I am glad to hear that EF-RPMD is already being implemented in i-PI, and I look forward to the future release.

Best regards,
Cris